(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

C25H22N2O3 — CID 92963302

IUPAC(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)ccc1OC
InChIInChI=1S/C25H22N2O3/c1-3-30-23-17-18(14-15-22(23)29-2)16-21-24(19-10-6-4-7-11-19)26-27(25(21)28)20-12-8-5-9-13-20/h4-17H,3H2,1-2H3/b21-16+
InChIKeyOKOBYKRLYUCKRP-LTGZKZEYSA-N
MW398.46 g/mol
LogP4.93
Rot. Bonds6

About (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 92963302) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID92963302
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)ccc1OC
InChIInChI=1S/C25H22N2O3/c1-3-30-23-17-18(14-15-22(23)29-2)16-21-24(19-10-6-4-7-11-19)26-27(25(21)28)20-12-8-5-9-13-20/h4-17H,3H2,1-2H3/b21-16+
InChIKeyOKOBYKRLYUCKRP-LTGZKZEYSA-N
XLogP4.93
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 162663057
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
[2-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126083463
(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126093706
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126098723

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 92963302) is (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)ccc1OC.
What is the InChIKey of (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is OKOBYKRLYUCKRP-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-3-30-23-17-18(14-15-22(23)29-2)16-21-24(19-10-6-4-7-11-19)26-27(25(21)28)20-12-8-5-9-13-20/h4-17H,3H2,1-2H3/b21-16+.
What are the key properties of (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 398.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 92963302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).